2,3,9,10-tetrakis[2,7-bis(trifluoromethyl)carbazol-9-yl]-6,13-dicyclohexyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone

C82H46F24N6O4 — CID 138749412

IUPAC2,3,9,10-tetrakis[2,7-bis(trifluoromethyl)carbazol-9-yl]-6,13-dicyclohexyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
SMILESO=C1c2c(-n3c4cc(C(F)(F)F)ccc4c4ccc(C(F)(F)F)cc43)c(-n3c4cc(C(F)(F)F)ccc4c4ccc(C(F)(F)F)cc43)c3c4c(c(-n5c6cc(C(F)(F)F)ccc6c6ccc(C(F)(F)F)cc65)c(-n5c6cc(C(F)(F)F)ccc6c6ccc(C(F)(F)F)cc65)c(c24)C(=O)N1C1CCCCC1)C(=O)N(C1CCCCC1)C3=O
InChIInChI=1S/C82H46F24N6O4/c83-75(84,85)35-11-19-45-46-20-12-36(76(86,87)88)28-54(46)109(53(45)27-35)67-63-61-62-65(69(67)111-57-31-39(79(95,96)97)15-23-49(57)50-24-16-40(32-58(50)111)80(98,99)100)73(115)108(44-9-5-2-6-10-44)74(116)66(62)70(112-59-33-41(81(101,102)103)17-25-51(59)52-26-18-42(34-60(52)112)82(104,105)106)68(64(61)72(114)107(71(63)113)43-7-3-1-4-8-43)110-55-29-37(77(89,90)91)13-21-47(55)48-22-14-38(30-56(48)110)78(92,93)94/h11-34,43-44H,1-10H2
InChIKeyDKOPCMDZRZPFRD-UHFFFAOYSA-N
MW1635.26 g/mol
LogP25.24
Rot. Bonds6

About 2,3,9,10-tetrakis[2,7-bis(trifluoromethyl)carbazol-9-yl]-6,13-dicyclohexyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone

2,3,9,10-tetrakis[2,7-bis(trifluoromethyl)carbazol-9-yl]-6,13-dicyclohexyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone (PubChem CID 138749412) has the molecular formula C82H46F24N6O4 and a molecular weight of 1635.26 g/mol. Its IUPAC name is 2,3,9,10-tetrakis[2,7-bis(trifluoromethyl)carbazol-9-yl]-6,13-dicyclohexyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name2,3,9,10-tetrakis[2,7-bis(trifluoromethyl)carbazol-9-yl]-6,13-dicyclohexyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
PubChem CID138749412
Molecular FormulaC82H46F24N6O4
Molecular Weight1635.26 g/mol
Exact Mass1634.32
IUPAC Name2,3,9,10-tetrakis[2,7-bis(trifluoromethyl)carbazol-9-yl]-6,13-dicyclohexyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
SMILESO=C1c2c(-n3c4cc(C(F)(F)F)ccc4c4ccc(C(F)(F)F)cc43)c(-n3c4cc(C(F)(F)F)ccc4c4ccc(C(F)(F)F)cc43)c3c4c(c(-n5c6cc(C(F)(F)F)ccc6c6ccc(C(F)(F)F)cc65)c(-n5c6cc(C(F)(F)F)ccc6c6ccc(C(F)(F)F)cc65)c(c24)C(=O)N1C1CCCCC1)C(=O)N(C1CCCCC1)C3=O
InChIInChI=1S/C82H46F24N6O4/c83-75(84,85)35-11-19-45-46-20-12-36(76(86,87)88)28-54(46)109(53(45)27-35)67-63-61-62-65(69(67)111-57-31-39(79(95,96)97)15-23-49(57)50-24-16-40(32-58(50)111)80(98,99)100)73(115)108(44-9-5-2-6-10-44)74(116)66(62)70(112-59-33-41(81(101,102)103)17-25-51(59)52-26-18-42(34-60(52)112)82(104,105)106)68(64(61)72(114)107(71(63)113)43-7-3-1-4-8-43)110-55-29-37(77(89,90)91)13-21-47(55)48-22-14-38(30-56(48)110)78(92,93)94/h11-34,43-44H,1-10H2
InChIKeyDKOPCMDZRZPFRD-UHFFFAOYSA-N
XLogP25.24
TPSA94.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001635.26
LogP ≤ 525.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2,3,9,10-tetrakis[2,7-bis(trifluoromethyl)carbazol-9-yl]-6,13-dicyclohexyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,9,10-tetrakis[2,7-bis(trifluoromethyl)carbazol-9-yl]-6,13-dicyclohexyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
The IUPAC name of 2,3,9,10-tetrakis[2,7-bis(trifluoromethyl)carbazol-9-yl]-6,13-dicyclohexyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone (CID 138749412) is 2,3,9,10-tetrakis[2,7-bis(trifluoromethyl)carbazol-9-yl]-6,13-dicyclohexyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 2,3,9,10-tetrakis[2,7-bis(trifluoromethyl)carbazol-9-yl]-6,13-dicyclohexyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 2,3,9,10-tetrakis[2,7-bis(trifluoromethyl)carbazol-9-yl]-6,13-dicyclohexyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone is O=C1c2c(-n3c4cc(C(F)(F)F)ccc4c4ccc(C(F)(F)F)cc43)c(-n3c4cc(C(F)(F)F)ccc4c4ccc(C(F)(F)F)cc43)c3c4c(c(-n5c6cc(C(F)(F)F)ccc6c6ccc(C(F)(F)F)cc65)c(-n5c6cc(C(F)(F)F)ccc6c6ccc(C(F)(F)F)cc65)c(c24)C(=O)N1C1CCCCC1)C(=O)N(C1CCCCC1)C3=O.
What is the InChIKey of 2,3,9,10-tetrakis[2,7-bis(trifluoromethyl)carbazol-9-yl]-6,13-dicyclohexyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
The InChIKey is DKOPCMDZRZPFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H46F24N6O4/c83-75(84,85)35-11-19-45-46-20-12-36(76(86,87)88)28-54(46)109(53(45)27-35)67-63-61-62-65(69(67)111-57-31-39(79(95,96)97)15-23-49(57)50-24-16-40(32-58(50)111)80(98,99)100)73(115)108(44-9-5-2-6-10-44)74(116)66(62)70(112-59-33-41(81(101,102)103)17-25-51(59)52-26-18-42(34-60(52)112)82(104,105)106)68(64(61)72(114)107(71(63)113)43-7-3-1-4-8-43)110-55-29-37(77(89,90)91)13-21-47(55)48-22-14-38(30-56(48)110)78(92,93)94/h11-34,43-44H,1-10H2.
What are the key properties of 2,3,9,10-tetrakis[2,7-bis(trifluoromethyl)carbazol-9-yl]-6,13-dicyclohexyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
2,3,9,10-tetrakis[2,7-bis(trifluoromethyl)carbazol-9-yl]-6,13-dicyclohexyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone has a molecular weight of 1635.26 g/mol, XLogP of 25.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,9,10-tetrakis[2,7-bis(trifluoromethyl)carbazol-9-yl]-6,13-dicyclohexyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 138749412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).